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122 Matching Results
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An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
Date:
November 9, 2016
Creator:
Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library
Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway
Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.
Date:
February 27, 2013
Creator:
Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R., 1964- & Sabat, Michal
Object Type:
Article
System:
The UNT Digital Library
Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds
Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
Date:
July 24, 2010
Creator:
Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent et al.
Object Type:
Article
System:
The UNT Digital Library
Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)
Article discussing four-coordinate Mo(II) as (silox)₂Mo(PMe₃)₂ and its W(IV) Congener (silox)₂HW(ɳ²-CH₂PMe₂)(PMe₃) (silox = ᵗBu₃SiO).
Date:
October 21, 2008
Creator:
Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
Date:
January 11, 2013
Creator:
Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.
Object Type:
Article
System:
The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date:
January 22, 2015
Creator:
Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds
This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
Date:
August 19, 2009
Creator:
Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Halogen Bonds: Benchmarks and Theoretical Analysis
This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.
Date:
March 1, 2013
Creator:
Kozuch, Sebastian & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes
This article discusses evidence for metal-mediated processes.
Date:
May 24, 2006
Creator:
Feng, Yuee; Lail, Marty; Foley, Nicholas A.; Gunnoe, T. Brent; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study
This article discusses intertrimer and intratrimer metallophilic and excimeric bonding.
Date:
April 8, 2006
Creator:
Grimes, Thomas V.; Omary, Mohammad A.; Dias, H. V. Rasika & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes
This article discusses three-coordinate Au(I) phosphine complexes.
Date:
November 4, 2003
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox = tBu3SiO)
This article discusses low coordinate, monomeric molybdenum and tungsten(III) complexes.
Date:
September 6, 2008
Creator:
Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
Date:
July 19, 2011
Creator:
Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.
Date:
January 11, 2013
Creator:
Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes
This article discusses mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt(II) complexes.
Date:
November 8, 2011
Creator:
McKeown, Bradley A.; Gonzalez, Hector Emanuel; Friedfeld, Max R.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Sabat, Michal
Object Type:
Article
System:
The UNT Digital Library
Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide
Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.
Date:
July 5, 2012
Creator:
Figg, Travis M. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date:
December 21, 2012
Creator:
Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base Character of Trinuclear Pyrazolato Coinage Metal Complexes
This article discusses the metal effect on the supramolecular structure, photophysics, and acid-base character of trinuclear pyrazolato coinage metal complexes.
Date:
September 10, 2005
Creator:
Omary, Mohammad A.; Rawashdeh-Omary, Manal A.; Gonser, M. W. Alexander; Elbjeirami, Oussama; Grimes, Thomas V.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
Article discussing modeling nonlinear optical properties of transition metal complexes and the basis set, effective core potential, and geometry effects.
Date:
April 4, 1998
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type:
Article
System:
The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Date:
March 10, 2011
Creator:
Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites
Article on a modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites.
Date:
March 11, 2010
Creator:
Uddin, Jamal; Baskes, Michael I.; Srivilliputhur, Srinivasan; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods
This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.
Date:
January 22, 1998
Creator:
Cundari, Thomas R., 1964-; Saunders, Leah & Sisterhen, Laura L.
Object Type:
Article
System:
The UNT Digital Library
Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)
Article discussing molybdenum and tungsten structural differences being dependent on ndz2/(n + 1)s mixing and a comparison of (silox)3MX/R (M = Mo, W; silox - tBu3SiO).
Date:
July 15, 2008
Creator:
Kuiper, David S.; Douthwalte, Richard E.; Mayoi, Ana-Rita; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules
This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date:
October 14, 2015
Creator:
Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library